GENERAL INFO

Title: 000042380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1075.79217749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 3.3927 -3.4034 4.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7402 -150.4798 -147.7051 9.9295 15.8475 -1.2768

JOB |

Energies

Energy Value Units
SCF Done: -1075.79206823 Eh
Zero-point correction 0.464221 Eh
Thermal correction to Energy 0.488723 Eh
Thermal correction to Enthalpy 0.489667 Eh
Thermal correction to Gibbs Free Energy 0.407838 Eh
Sum of electronic and zero-point Energies -1075.327847 Eh
Sum of electronic and thermal Energies -1075.303345 Eh
Sum of electronic and thermal Enthalpies -1075.302401 Eh
Sum of electronic and thermal Free Energies -1075.384230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 3.4317 -3.3452 4.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1659 -152.7083 -148.1561 8.1270 15.8244 -1.9882

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